1-[(1R,9S,10S,11S,12R,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone

C21H28N2O — CID 6572761

IUPAC1-[(1R,9S,10S,11S,12R,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone
SMILESCC[C@H]1CN2CC[C@]34c5ccccc5N(C(C)=O)[C@H]3[C@@H](C)[C@H]1C[C@H]24
InChIInChI=1S/C21H28N2O/c1-4-15-12-22-10-9-21-17-7-5-6-8-18(17)23(14(3)24)20(21)13(2)16(15)11-19(21)22/h5-8,13,15-16,19-20H,4,9-12H2,1-3H3/t13-,15-,16+,19-,20-,21+/m0/s1
InChIKeyXGMPQFYSSHFZTA-WNCSZWILSA-N
MW324.47 g/mol
LogP3.43
Rot. Bonds1

About 1-[(1R,9S,10S,11S,12R,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone

1-[(1R,9S,10S,11S,12R,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone (PubChem CID 6572761) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-[(1R,9S,10S,11S,12R,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,9S,10S,11S,12R,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone
PubChem CID6572761
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name1-[(1R,9S,10S,11S,12R,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone
SMILESCC[C@H]1CN2CC[C@]34c5ccccc5N(C(C)=O)[C@H]3[C@@H](C)[C@H]1C[C@H]24
InChIInChI=1S/C21H28N2O/c1-4-15-12-22-10-9-21-17-7-5-6-8-18(17)23(14(3)24)20(21)13(2)16(15)11-19(21)22/h5-8,13,15-16,19-20H,4,9-12H2,1-3H3/t13-,15-,16+,19-,20-,21+/m0/s1
InChIKeyXGMPQFYSSHFZTA-WNCSZWILSA-N
XLogP3.43
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,9S,10S,11S,12R,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9S,10S,11S,12R,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone?
The IUPAC name of 1-[(1R,9S,10S,11S,12R,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone (CID 6572761) is 1-[(1R,9S,10S,11S,12R,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone.
What is the SMILES notation for 1-[(1R,9S,10S,11S,12R,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone?
The canonical SMILES for 1-[(1R,9S,10S,11S,12R,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone is CC[C@H]1CN2CC[C@]34c5ccccc5N(C(C)=O)[C@H]3[C@@H](C)[C@H]1C[C@H]24.
What is the InChIKey of 1-[(1R,9S,10S,11S,12R,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone?
The InChIKey is XGMPQFYSSHFZTA-WNCSZWILSA-N. The full InChI is InChI=1S/C21H28N2O/c1-4-15-12-22-10-9-21-17-7-5-6-8-18(17)23(14(3)24)20(21)13(2)16(15)11-19(21)22/h5-8,13,15-16,19-20H,4,9-12H2,1-3H3/t13-,15-,16+,19-,20-,21+/m0/s1.
What are the key properties of 1-[(1R,9S,10S,11S,12R,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone?
1-[(1R,9S,10S,11S,12R,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone has a molecular weight of 324.47 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9S,10S,11S,12R,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone is sourced from PubChem (CID 6572761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).